2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine

C18H16N2S — CID 139563355

IUPAC2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine
SMILESC=C(CCC(=C)c1ncccn1)c1ccc2sccc2c1
InChIInChI=1S/C18H16N2S/c1-13(4-5-14(2)18-19-9-3-10-20-18)15-6-7-17-16(12-15)8-11-21-17/h3,6-12H,1-2,4-5H2
InChIKeyDCQZBNABFSWGHB-UHFFFAOYSA-N
MW292.41 g/mol
LogP5.20
Rot. Bonds5

About 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine

2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine (PubChem CID 139563355) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine.

Molecular Properties

Compound Name2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine
PubChem CID139563355
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine
SMILESC=C(CCC(=C)c1ncccn1)c1ccc2sccc2c1
InChIInChI=1S/C18H16N2S/c1-13(4-5-14(2)18-19-9-3-10-20-18)15-6-7-17-16(12-15)8-11-21-17/h3,6-12H,1-2,4-5H2
InChIKeyDCQZBNABFSWGHB-UHFFFAOYSA-N
XLogP5.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.41
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine?
The IUPAC name of 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine (CID 139563355) is 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine.
What is the SMILES notation for 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine?
The canonical SMILES for 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine is C=C(CCC(=C)c1ncccn1)c1ccc2sccc2c1.
What is the InChIKey of 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine?
The InChIKey is DCQZBNABFSWGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c1-13(4-5-14(2)18-19-9-3-10-20-18)15-6-7-17-16(12-15)8-11-21-17/h3,6-12H,1-2,4-5H2.
What are the key properties of 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine?
2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine has a molecular weight of 292.41 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine is sourced from PubChem (CID 139563355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).